Kadethrin_CONF5_gas

Title:	Kadethrin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411508
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF5_gas
S	-1.510427	-2.047863	1.173891
O	2.612271	1.235952	0.540206
O	2.363571	2.285868	-1.417285
O	0.669132	-1.929679	2.650003
O	-1.672140	1.474923	1.634444
C	4.492944	-0.697768	-0.831735
C	3.116791	-1.265840	-0.898491
C	3.375067	0.152857	-1.402867
C	5.140245	-0.388434	0.496721
C	5.487169	-1.198641	-1.855213
C	2.295519	-1.533840	0.303064
C	2.743387	1.339131	-0.777956
C	0.964445	-1.562690	0.291159
C	0.060922	-1.253591	-0.856479
C	0.216420	-1.853122	1.540900
C	-1.258187	-1.988702	-0.623355
C	1.875301	2.248086	1.234083
C	0.404250	2.058619	1.122530
C	-0.473885	2.483936	0.073386
C	-0.390406	1.446366	2.032944
C	-1.720283	2.102524	0.440252
C	-3.054124	2.263076	-0.198022
C	-3.674599	0.970118	-0.674062
C	-4.215626	0.062542	0.232384
C	-3.727827	0.668885	-2.030936
C	-4.802546	-1.113227	-0.209463
C	-4.318542	-0.505276	-2.477482
C	-4.859068	-1.400304	-1.566437
H	2.934615	-1.969431	-1.708098
H	3.392663	0.261327	-2.480936
H	5.680089	-1.268947	0.850003
H	5.867066	0.417724	0.386697
H	4.440661	-0.096935	1.273561
H	5.972708	-2.109845	-1.501641
H	5.012702	-1.427354	-2.810412
H	6.264769	-0.456267	-2.040975
H	2.802105	-1.741801	1.239597
H	0.491406	-1.528880	-1.820378
H	-0.126953	-0.175123	-0.883573
H	-1.220737	-3.007944	-1.007701
H	-2.100559	-1.477182	-1.081697
H	2.189199	2.147638	2.272021
H	2.170332	3.237887	0.882930
H	-0.197573	3.007179	-0.827051
H	-0.181910	0.960667	2.972991
H	-3.736493	2.757501	0.500441
H	-2.935185	2.945302	-1.040986
H	-4.176744	0.272857	1.293317
H	-3.311150	1.364523	-2.749782
H	-5.216898	-1.807275	0.509838
H	-4.358208	-0.717805	-3.537915
H	-5.322933	-2.315294	-1.910520

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.776125
S1	C16	1.815824
O2	C17	1.431435
O2	C12	1.328679
O3	C12	1.203874
O4	C15	1.200383
O5	C20	1.342557
O5	C21	1.349924
C6	C7	1.490288
C6	C10	1.512238
C6	C9	1.509795
C6	C8	1.516378
C7	H29	1.087976
C7	C11	1.479880
C7	C8	1.527679
C8	H30	1.083655
C8	C12	1.482154
C9	H32	1.090993
C9	H33	1.085297
C9	H31	1.091578
C10	H36	1.091003
C10	H35	1.090795
C10	H34	1.091354
C11	H37	1.084883
C11	C13	1.331440
C13	C15	1.485175
C13	C14	1.492973
C14	H39	1.095045
C14	C16	1.528000
C14	H38	1.090964
C16	H41	1.086886
C16	H40	1.089944
C17	H43	1.090898
C17	C18	1.487391
C17	H42	1.089007
C18	C19	1.432731
C18	C20	1.354690
C19	C21	1.354095
C19	H44	1.077459
C20	H45	1.078454
C21	C22	1.487381
C22	H47	1.090948
C22	C23	1.511074
C22	H46	1.094502
C23	C25	1.390928
C23	C24	1.392138
C24	H48	1.082277
C24	C26	1.386411
C25	H49	1.083638
C25	C27	1.388165
C26	H50	1.082028
C26	C28	1.388159
C27	C28	1.386812
C27	H51	1.082248
C28	H52	1.082022

Total SCF energy

	Value	Units
Total Energy	-1590.07599989	Eh
Nuclear Repulsion	2909.49886988	Eh
Electronic Energy	-4499.57486977	Eh
One Electron Energy	-7958.92419958	Eh
Two Electron Energy	3459.34932981	Eh
Potential Energy	-3174.37202277	Eh
Kinetic Energy	1584.29602288	Eh
Virial Ratio	2.00364829
Dispersion correction	-0.034576484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.45338	-13.26247	0.19091
y	-2.06151	2.00962	-0.05190
z	-12.33704	11.20554	-1.13150
μ [Debye]			2.91967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07599989	Eh
Final Single Point Energy	-1590.11057638
Nuclear Repulsion	2909.49886988	Eh
Dispersion correction	-0.034576484	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License